2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid

C21H19N3O3 — CID 66750541

IUPAC2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid
SMILESO=C(O)c1cccccccccccc2ccccc2o[nH]nncc1
InChIInChI=1S/C21H19N3O3/c25-21(26)19-14-9-7-5-3-1-2-4-6-8-12-18-13-10-11-15-20(18)27-24-23-22-17-16-19/h1-17H,(H,22,24)(H,25,26)/b2-1-,5-3-,6-4-,9-7-,12-8-,17-16+,19-14-
InChIKeyXRIWIHZSUPOQCT-CBNVCDERSA-N
MW361.40 g/mol
LogP4.75
Rot. Bonds1

About 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid

2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid (PubChem CID 66750541) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid.

Molecular Properties

Compound Name2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid
PubChem CID66750541
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid
SMILESO=C(O)c1cccccccccccc2ccccc2o[nH]nncc1
InChIInChI=1S/C21H19N3O3/c25-21(26)19-14-9-7-5-3-1-2-4-6-8-12-18-13-10-11-15-20(18)27-24-23-22-17-16-19/h1-17H,(H,22,24)(H,25,26)/b2-1-,5-3-,6-4-,9-7-,12-8-,17-16+,19-14-
InChIKeyXRIWIHZSUPOQCT-CBNVCDERSA-N
XLogP4.75
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 22356007
CID 22356007
CID 129705185
CID 129705185
CID 129764090
CID 129764090
CID 66686850
CID 66686850
CID 66687390
CID 66687390
CID 66750666
CID 66750666
CID 68801038
CID 68801038
CID 68842660
CID 68842660
CID 69109582
CID 69109582
CID 87107413
CID 87107413
CID 87107451
CID 87107451
CID 87134779
CID 87134779

Frequently Asked Questions

What is the IUPAC name of 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid?
The IUPAC name of 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid (CID 66750541) is 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid.
What is the SMILES notation for 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid?
The canonical SMILES for 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid is O=C(O)c1cccccccccccc2ccccc2o[nH]nncc1.
What is the InChIKey of 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid?
The InChIKey is XRIWIHZSUPOQCT-CBNVCDERSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-21(26)19-14-9-7-5-3-1-2-4-6-8-12-18-13-10-11-15-20(18)27-24-23-22-17-16-19/h1-17H,(H,22,24)(H,25,26)/b2-1-,5-3-,6-4-,9-7-,12-8-,17-16+,19-14-.
What are the key properties of 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid?
2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 4.75, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxa-3,4,5-triazabicyclo[18.4.0]tetracosa-1(24),4,6,8,10,12,14,16,18,20,22-undecaene-8-carboxylic acid is sourced from PubChem (CID 66750541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).